N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide

C22H32F3N3O4 — CID 134829368

IUPACN-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide
SMILESCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C
InChIInChI=1S/C22H32F3N3O4/c1-6-28-11-14(2)19(31-5)12-27(4)21(30)17-9-16(26-20(29)10-22(23,24)25)7-8-18(17)32-13-15(28)3/h7-9,14-15,19H,6,10-13H2,1-5H3,(H,26,29)/t14-,15-,19-/m1/s1
InChIKeyHZOLNIAKLKJYLV-SPYBWZPUSA-N
MW459.51 g/mol
LogP3.40
Rot. Bonds4

About N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide

N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide (PubChem CID 134829368) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide
PubChem CID134829368
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC NameN-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide
SMILESCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C
InChIInChI=1S/C22H32F3N3O4/c1-6-28-11-14(2)19(31-5)12-27(4)21(30)17-9-16(26-20(29)10-22(23,24)25)7-8-18(17)32-13-15(28)3/h7-9,14-15,19H,6,10-13H2,1-5H3,(H,26,29)/t14-,15-,19-/m1/s1
InChIKeyHZOLNIAKLKJYLV-SPYBWZPUSA-N
XLogP3.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide with MolForge

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Launch Full Analysis

Related Compounds

3,3,3-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 134829417
3,3,3-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635278
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54635430
2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54635454
N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54637095
N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633207
N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633205
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54634136
N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54634283
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
CID 54637201
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54635867
N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54636219

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide (CID 134829368) is N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide is CCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H]1C.
What is the InChIKey of N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide?
The InChIKey is HZOLNIAKLKJYLV-SPYBWZPUSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c1-6-28-11-14(2)19(31-5)12-27(4)21(30)17-9-16(26-20(29)10-22(23,24)25)7-8-18(17)32-13-15(28)3/h7-9,14-15,19H,6,10-13H2,1-5H3,(H,26,29)/t14-,15-,19-/m1/s1.
What are the key properties of N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide?
N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide has a molecular weight of 459.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134829368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).